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All results from a given calculation for LiO (lithium oxide)

using model chemistry: MP2=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Σ
Energy calculated at MP2=FULL/6-31+G**
 hartrees
Energy at 0K-82.430192
Energy at 298.15K-82.430031
HF Energy-82.268405
Nuclear repulsion energy7.885774
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP2=FULL/6-31+G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 855 803 196.80      

Unscaled Zero Point Vibrational Energy (zpe) 427.6 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 401.6 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP2=FULL/6-31+G**
B
1.33267

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 0.439
Li2 0.000 0.000 -1.171

Atom - Atom Distances (Å)
  O1 Li2
O11.6105
Li21.6105

picture of lithium oxide state 1 conformation 1
More geometry information
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability